Project name: 3ceea2ca7750d3a

Status: done

Started: 2025-12-30 04:43:54
Chain sequence(s) A: VVLAALLQGVQAEVRLVESGGGLVQPGGSLRLSCAASGFIFDDTHMTWVRQAPGKGLEWVSTITWNGAHTYYSESVKGRFTISKDNAKNTLYLQMNRLKPEDTAEYYCAKDRGGSSWFGIWDNWGQGTRVTVSS
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3ceea2ca7750d3a/tmp/folded.pdb                (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:28)
Show buried residues
Minimal score value
-2.7784
Maximal score value
3.4019
Average score
-0.5538
Total score value
-74.2136
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 V A 3.0477
2 V A 3.4019
3 L A 3.1180
4 A A 2.1667
5 A A 1.7633
6 L A 2.1253
7 L A 1.8837
8 Q A 0.1567
9 G A 0.2318
10 V A 0.6667
11 Q A -1.0106
12 A A -1.1019
13 E A -2.1329
14 V A -1.4025
15 R A -1.9999
16 L A 0.0000
17 V A 0.3062
18 E A 0.0000
19 S A -0.7995
20 G A -1.2880
21 G A -1.2817
22 G A -0.2800
23 L A 0.8469
24 V A 0.0000
25 Q A -1.5570
26 P A -1.8120
27 G A -2.0564
28 G A -1.4015
29 S A -1.6308
30 L A -1.1000
31 R A -2.1181
32 L A 0.0000
33 S A -0.5081
34 C A 0.0000
35 A A -0.4364
36 A A 0.0000
37 S A -0.4474
38 G A -0.6914
39 F A 0.1846
40 I A 1.2011
41 F A 0.0000
42 D A -2.2364
43 D A -1.8873
44 T A -1.1740
45 H A -0.7421
46 M A 0.0000
47 T A 0.0000
48 W A 0.0000
49 V A 0.0000
50 R A 0.0000
51 Q A -1.4651
52 A A -1.8139
53 P A -1.5525
54 G A -1.4531
55 K A -2.1903
56 G A -1.1115
57 L A 0.0432
58 E A -0.5859
59 W A 0.2853
60 V A 0.0000
61 S A 0.0000
62 T A 0.0000
63 I A 0.0000
64 T A 0.0000
65 W A -0.9931
66 N A -1.9183
67 G A -1.2448
68 A A -0.7864
69 H A -1.0869
70 T A -0.4092
71 Y A 0.0557
72 Y A -0.7389
73 S A 0.0000
74 E A -2.4793
75 S A -1.7939
76 V A 0.0000
77 K A -2.5856
78 G A -1.9463
79 R A -1.9621
80 F A 0.0000
81 T A -0.8055
82 I A 0.0000
83 S A -0.5712
84 K A -1.3047
85 D A -2.0008
86 N A -2.1860
87 A A -1.6152
88 K A -2.4544
89 N A -1.6630
90 T A -1.2207
91 L A 0.0000
92 Y A -0.6073
93 L A 0.0000
94 Q A -1.2114
95 M A 0.0000
96 N A -2.1323
97 R A -2.7784
98 L A 0.0000
99 K A -2.2342
100 P A -1.7307
101 E A -2.2029
102 D A 0.0000
103 T A -1.2745
104 A A 0.0000
105 E A -1.9526
106 Y A 0.0000
107 Y A -0.2808
108 C A 0.0000
109 A A 0.0000
110 K A -0.8776
111 D A 0.0000
112 R A -1.8311
113 G A -1.0532
114 G A -0.3658
115 S A -0.0450
116 S A 0.9906
117 W A 2.0702
118 F A 2.6155
119 G A 1.3108
120 I A 1.4773
121 W A 0.0971
122 D A -1.5253
123 N A -1.1739
124 W A -0.4362
125 G A -0.4827
126 Q A -1.1886
127 G A 0.0000
128 T A -1.5133
129 R A -2.2622
130 V A 0.0000
131 T A -0.6814
132 V A 0.0000
133 S A -0.7717
134 S A -0.6123
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.2712 5.7479 View CSV PDB
4.5 -0.3241 5.7515 View CSV PDB
5.0 -0.3856 5.7556 View CSV PDB
5.5 -0.445 5.7587 View CSV PDB
6.0 -0.4916 5.7602 View CSV PDB
6.5 -0.5188 5.7608 View CSV PDB
7.0 -0.5283 5.761 View CSV PDB
7.5 -0.5266 5.761 View CSV PDB
8.0 -0.5178 5.761 View CSV PDB
8.5 -0.5029 5.761 View CSV PDB
9.0 -0.4817 5.7609 View CSV PDB